Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002434

Phytochemical name: Citronellyl butyrate

Synonymous chemical names:
citronellyl butyrate, citronnellyl n-butyrate, citronellyl butanoate, citronellyl n-butyrate, citronellyl actate, citronellyl-butyrate

External chemical identifiers:
CID:CID_8835, ChEMBL:CHEMBL3185221, ChEBI:CHEBI:171871, FDASRS:IY68QPD54V, SureChEMBL:SCHEMBL310496, MolPort-003-959-987

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Chemical structure information

SMILES:
CCCC(=O)OCCC(CCC=C(C)C)C

InChI:
InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3

InChIKey:
XQPZQXTWYZAXAK-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCCCCCC=CC)C)))))C

Functional groups:
COC(C)=O, CC=C(C)C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohol esters

NP Classifier Biosynthetic pathway: Fatty acids, Terpenoids

NP Classifier Superclass: Monoterpenoids, Fatty esters

NP Classifier Class: Acyclic monoterpenoids, Wax monoesters

NP-Likeness score: 1.502

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Chemical structure download